2007 Annual Meeting

Session: Industrial Applications of Computational Chemistry and Molecular Simulation II

Presentations

03:30 PM

(632a) Molecular-Based Modeling Of The Thermodynamic And Kinetic Costs Of Ion Desolvation (Regarding The Commercial Application Of Lithium-Ion Batteries)
Kevin L. Gering

03:50 PM

(632b) Non-Equilibrium Molecular Dynamics Simulations of Yttria-Stabilized Zirconia Under An Alternating Electric Field
Kwong Yu Chan, Qingyin Zhang

04:10 PM

(632c) Stability And Sorption Behavior Of Thiamine Hydrochloride Hydrates
Neeraj Rai, Paroma Chakravarty, Raj Suryanarayanan

04:30 PM

(632d) Understanding Molecular Interactions In Organic-Sulfur Dioxide And Organic-Mercury Systems
Abhijit V. Shevade, Amy Ryan, Margie Homer, William A. Goddard, Mario Blanco

04:50 PM

(632e) Density Functional Theory Characterization of Zinc Orthotitanate Sorbents for Hydrogen Sulfide Dissociation
Rees B. Rankin, Karl Johnson, David S. Sholl, Shiqiang Hao

05:10 PM

(632f) Adsorption States of Amphipatic Solutes at the Surface of Naturally Hydrophobic Minerals: A Molecular Dynamics Simulation Study
Hao Du, Jan D. Miller

05:30 PM

(632g) Computational & Kinetic Modeling Of C3 Oxidation Over Bifunctional Catalysts
Mark Cesa, Jeffery S. Logsdon, James Brazdil